1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

C27H24ClFN2O4 — CID 22279599

IUPAC1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(COCc3ccc(F)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H24ClFN2O4/c1-17-25(30-27(32)34-18(2)23-5-3-4-6-24(23)28)26(35-31-17)21-11-7-19(8-12-21)15-33-16-20-9-13-22(29)14-10-20/h3-14,18H,15-16H2,1-2H3,(H,30,32)
InChIKeyYDOVIVKOOAYMDO-UHFFFAOYSA-N
MW494.95 g/mol
LogP7.47
Rot. Bonds8

About 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (PubChem CID 22279599) has the molecular formula C27H24ClFN2O4 and a molecular weight of 494.95 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
PubChem CID22279599
Molecular FormulaC27H24ClFN2O4
Molecular Weight494.95 g/mol
Exact Mass494.14
IUPAC Name1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(COCc3ccc(F)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl
InChIInChI=1S/C27H24ClFN2O4/c1-17-25(30-27(32)34-18(2)23-5-3-4-6-24(23)28)26(35-31-17)21-11-7-19(8-12-21)15-33-16-20-9-13-22(29)14-10-20/h3-14,18H,15-16H2,1-2H3,(H,30,32)
InChIKeyYDOVIVKOOAYMDO-UHFFFAOYSA-N
XLogP7.47
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.95
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate with MolForge

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Related Compounds

Bms-986020
CID 49792850
3-(((4-(4-(((1-(2-Chlorophenyl)ethoxy)carbonyl)amino)-3-methyl-5-isoxazolyl)phenyl)methyl)thio)propanoic acid
CID 10367662
2-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 46213949
AM-966
CID 46240292
2-Chloro-6-fluorobenzyl (3-(2,6-dichlorophenyl)-5-methylisoxazol-4-yl)carbamate
CID 2804997
3-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonylamino)-3-methyl-5-isoxazolyl)benzylsulfanyl)propanoic acid methyl ester
CID 9913405
2-(4-(4-((1-(2-Chlorophenyl)ethoxy)carbonyl)isoxazol-3-yl)phenethylthio)acetic acid
CID 11236547
(2-chloro-6-fluorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-ethyl-1,2-oxazol-4-yl]carbamate
CID 25138309
(2-chlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204469
(2,5-dichlorophenyl)methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204470
[3-(dimethylamino)phenyl]methyl N-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204471
(2-chloro-6-fluorophenyl)methyl N-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]carbamate
CID 25204533

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate (CID 22279599) is 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(COCc3ccc(F)cc3)cc2)c1NC(=O)OC(C)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
The InChIKey is YDOVIVKOOAYMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN2O4/c1-17-25(30-27(32)34-18(2)23-5-3-4-6-24(23)28)26(35-31-17)21-11-7-19(8-12-21)15-33-16-20-9-13-22(29)14-10-20/h3-14,18H,15-16H2,1-2H3,(H,30,32).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate has a molecular weight of 494.95 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[5-[4-[(4-fluorophenyl)methoxymethyl]phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 22279599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).